mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-02 03:15:29 +02:00
154 lines
3.4 KiB
OCaml
154 lines
3.4 KiB
OCaml
open Qptypes;;
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open Qputils;;
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open Core.Std;;
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module Full_ci : sig
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type t =
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{ n_det_max_fci : Det_number_max.t;
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pt2_max : PT2_energy.t;
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do_pt2_end : bool;
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var_pt2_ratio : Normalized_float.t;
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} with sexp
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;;
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val read : unit -> t option
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val write : t-> unit
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val to_string : t -> string
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val to_rst : t -> Rst_string.t
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val of_rst : Rst_string.t -> t option
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end = struct
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type t =
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{ n_det_max_fci : Det_number_max.t;
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pt2_max : PT2_energy.t;
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do_pt2_end : bool;
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var_pt2_ratio : Normalized_float.t;
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} with sexp
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;;
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let get_default = Qpackage.get_ezfio_default "full_ci";;
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let read_n_det_max_fci () =
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if not (Ezfio.has_full_ci_n_det_max_fci ()) then
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get_default "n_det_max_fci"
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|> Int.of_string
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|> Ezfio.set_full_ci_n_det_max_fci
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;
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Ezfio.get_full_ci_n_det_max_fci ()
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|> Det_number_max.of_int
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;;
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let write_n_det_max_fci ndet =
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Det_number_max.to_int ndet
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|> Ezfio.set_full_ci_n_det_max_fci
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;;
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let read_var_pt2_ratio () =
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if not (Ezfio.has_full_ci_var_pt2_ratio ()) then
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get_default "var_pt2_ratio"
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|> Float.of_string
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|> Ezfio.set_full_ci_var_pt2_ratio
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;
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Ezfio.get_full_ci_var_pt2_ratio ()
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|> Normalized_float.of_float
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;;
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let write_var_pt2_ratio ratio =
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Normalized_float.to_float ratio
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|> Ezfio.set_full_ci_var_pt2_ratio
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;;
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let read_pt2_max () =
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if not (Ezfio.has_full_ci_pt2_max ()) then
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get_default "pt2_max"
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|> Float.of_string
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|> Ezfio.set_full_ci_pt2_max
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;
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Ezfio.get_full_ci_pt2_max ()
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|> PT2_energy.of_float
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;;
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let write_pt2_max pt2_max =
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PT2_energy.to_float pt2_max
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|> Ezfio.set_full_ci_pt2_max
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;;
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let read_do_pt2_end () =
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if not (Ezfio.has_full_ci_do_pt2_end ()) then
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get_default "do_pt2_end"
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|> Bool.of_string
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|> Ezfio.set_full_ci_do_pt2_end
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;
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Ezfio.get_full_ci_do_pt2_end ()
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;;
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let write_do_pt2_end =
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Ezfio.set_full_ci_do_pt2_end
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;;
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let read () =
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Some
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{ n_det_max_fci = read_n_det_max_fci ();
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pt2_max = read_pt2_max ();
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do_pt2_end = read_do_pt2_end ();
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var_pt2_ratio = read_var_pt2_ratio ();
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}
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;;
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let write { n_det_max_fci ;
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pt2_max ;
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do_pt2_end ;
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var_pt2_ratio ;
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} =
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write_n_det_max_fci n_det_max_fci;
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write_pt2_max pt2_max;
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write_do_pt2_end do_pt2_end;
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write_var_pt2_ratio var_pt2_ratio;
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;;
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let to_string b =
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Printf.sprintf "
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n_det_max_fci = %s
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pt2_max = %s
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do_pt2_end = %s
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var_pt2_ratio = %s
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"
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(Det_number_max.to_string b.n_det_max_fci)
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(PT2_energy.to_string b.pt2_max)
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(Bool.to_string b.do_pt2_end)
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(Normalized_float.to_string b.var_pt2_ratio)
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;;
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let to_rst b =
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Printf.sprintf "
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Stop when the `n_det` > `n_det_max_fci` ::
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n_det_max_fci = %s
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Stop when -E(PT2) < `pt2_max` ::
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pt2_max = %s
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Compute E(PT2) at the end ::
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do_pt2_end = %s
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Target energy ratio variational/(variational+PT2) ::
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var_pt2_ratio = %s
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"
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(Det_number_max.to_string b.n_det_max_fci)
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(PT2_energy.to_string b.pt2_max)
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(Bool.to_string b.do_pt2_end)
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(Normalized_float.to_string b.var_pt2_ratio)
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|> Rst_string.of_string
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;;
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include Generic_input_of_rst;;
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let of_rst = of_rst t_of_sexp;;
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end
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